(3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C12H10Cl2F3NO — CID 811359

IUPAC(3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1[C@H](Cl)[C@@H](CCl)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2/t7-,10+/m0/s1
InChIKeyOQZCSNDVOWYALR-OIBJUYFYSA-N
MW312.12 g/mol
LogP3.51
Rot. Bonds2

About (3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 811359) has the molecular formula C12H10Cl2F3NO and a molecular weight of 312.12 g/mol. Its IUPAC name is (3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID811359
Molecular FormulaC12H10Cl2F3NO
Molecular Weight312.12 g/mol
Exact Mass311.01
IUPAC Name(3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1[C@H](Cl)[C@@H](CCl)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2/t7-,10+/m0/s1
InChIKeyOQZCSNDVOWYALR-OIBJUYFYSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70482571
(3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71351790
4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71341015
(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 69151810
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 13284556
(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534665
5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 143901480
3-methyl-1-[3-(trifluoromethyl)phenyl]-4-(2,5,5-trimethyloxolan-2-yl)pyrrolidin-2-one
CID 142259073
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009972

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 811359) is (3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1[C@H](Cl)[C@@H](CCl)CN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is OQZCSNDVOWYALR-OIBJUYFYSA-N. The full InChI is InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2/t7-,10+/m0/s1.
What are the key properties of (3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 312.12 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 811359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).